Try beta.chemspider
2-Methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)benzene
Cc1cc(ccc1OC(C(F)F)(F)F)[N+](=O)[O-]
InChI=1S/C9H7F4NO3/c1-5-4-6(14(15)16)2-3-7(5)17-9(12,13)8(10)11/h2-4,8H,1H3
JHPMFMSCHNLTQM-UHFFFAOYSA-N
CSID:107047, http://www.chemspider.com/Chemical-Structure.107047.html (accessed 23:12, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.53 (Adapted Stein & Brown method) Melting Pt (deg C): 59.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00824 (Modified Grain method) Subcooled liquid VP: 0.0171 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.661 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1491 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.848E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -2.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3246 Biowin2 (Non-Linear Model) : 0.1200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1251 (months ) Biowin4 (Primary Survey Model) : 3.2293 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1192 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3581 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.28 Pa (0.0171 mm Hg) Log Koa (Koawin est ): 6.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-006 Octanol/air (Koa) model: 1.2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.75E-005 Mackay model : 0.000105 Octanol/air (Koa) model: 9.57E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4309 E-12 cm3/molecule-sec Half-Life = 3.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.411 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2901 Log Koc: 3.463 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.197 (BCF = 157.6) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 2.89E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 33.86 hours (1.411 days) Half-Life from Model Lake : 502.8 hours (20.95 days) Removal In Wastewater Treatment: Total removal: 21.53 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.04 percent Total to Air: 1.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 74.8 1000 Water 12.4 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 2.05 1.3e+004 0 Persistence Time: 1.6e+003 hr
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